5-(6-chloropyridazin-4-yl)-2-(1-cyclopropylethyl)-7-methylsulfonyl-3H-isoindol-1-one

C18H18ClN3O3S — CID 146546252

IUPAC5-(6-chloropyridazin-4-yl)-2-(1-cyclopropylethyl)-7-methylsulfonyl-3H-isoindol-1-one
SMILESCC(C1CC1)N1Cc2cc(-c3cnnc(Cl)c3)cc(S(C)(=O)=O)c2C1=O
InChIInChI=1S/C18H18ClN3O3S/c1-10(11-3-4-11)22-9-14-5-12(13-7-16(19)21-20-8-13)6-15(26(2,24)25)17(14)18(22)23/h5-8,10-11H,3-4,9H2,1-2H3
InChIKeyJBKIWEDOIBLACT-UHFFFAOYSA-N
MW391.88 g/mol
LogP2.95
Rot. Bonds4

About 5-(6-chloropyridazin-4-yl)-2-(1-cyclopropylethyl)-7-methylsulfonyl-3H-isoindol-1-one

5-(6-chloropyridazin-4-yl)-2-(1-cyclopropylethyl)-7-methylsulfonyl-3H-isoindol-1-one (PubChem CID 146546252) has the molecular formula C18H18ClN3O3S and a molecular weight of 391.88 g/mol. Its IUPAC name is 5-(6-chloropyridazin-4-yl)-2-(1-cyclopropylethyl)-7-methylsulfonyl-3H-isoindol-1-one.

Molecular Properties

Compound Name5-(6-chloropyridazin-4-yl)-2-(1-cyclopropylethyl)-7-methylsulfonyl-3H-isoindol-1-one
PubChem CID146546252
Molecular FormulaC18H18ClN3O3S
Molecular Weight391.88 g/mol
Exact Mass391.08
IUPAC Name5-(6-chloropyridazin-4-yl)-2-(1-cyclopropylethyl)-7-methylsulfonyl-3H-isoindol-1-one
SMILESCC(C1CC1)N1Cc2cc(-c3cnnc(Cl)c3)cc(S(C)(=O)=O)c2C1=O
InChIInChI=1S/C18H18ClN3O3S/c1-10(11-3-4-11)22-9-14-5-12(13-7-16(19)21-20-8-13)6-15(26(2,24)25)17(14)18(22)23/h5-8,10-11H,3-4,9H2,1-2H3
InChIKeyJBKIWEDOIBLACT-UHFFFAOYSA-N
XLogP2.95
TPSA80.23 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.88
LogP ≤ 52.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 5-(6-chloropyridazin-4-yl)-2-(1-cyclopropylethyl)-7-methylsulfonyl-3H-isoindol-1-one?
The IUPAC name of 5-(6-chloropyridazin-4-yl)-2-(1-cyclopropylethyl)-7-methylsulfonyl-3H-isoindol-1-one (CID 146546252) is 5-(6-chloropyridazin-4-yl)-2-(1-cyclopropylethyl)-7-methylsulfonyl-3H-isoindol-1-one.
What is the SMILES notation for 5-(6-chloropyridazin-4-yl)-2-(1-cyclopropylethyl)-7-methylsulfonyl-3H-isoindol-1-one?
The canonical SMILES for 5-(6-chloropyridazin-4-yl)-2-(1-cyclopropylethyl)-7-methylsulfonyl-3H-isoindol-1-one is CC(C1CC1)N1Cc2cc(-c3cnnc(Cl)c3)cc(S(C)(=O)=O)c2C1=O.
What is the InChIKey of 5-(6-chloropyridazin-4-yl)-2-(1-cyclopropylethyl)-7-methylsulfonyl-3H-isoindol-1-one?
The InChIKey is JBKIWEDOIBLACT-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18ClN3O3S/c1-10(11-3-4-11)22-9-14-5-12(13-7-16(19)21-20-8-13)6-15(26(2,24)25)17(14)18(22)23/h5-8,10-11H,3-4,9H2,1-2H3.
What are the key properties of 5-(6-chloropyridazin-4-yl)-2-(1-cyclopropylethyl)-7-methylsulfonyl-3H-isoindol-1-one?
5-(6-chloropyridazin-4-yl)-2-(1-cyclopropylethyl)-7-methylsulfonyl-3H-isoindol-1-one has a molecular weight of 391.88 g/mol, XLogP of 2.95, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(6-chloropyridazin-4-yl)-2-(1-cyclopropylethyl)-7-methylsulfonyl-3H-isoindol-1-one is sourced from PubChem (CID 146546252), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).